Generalized Transition State Theory in Terms of the Potential of Mean Force.

September 22, 2003

Journal Article

Generalized Transition State Theory in Terms of the Potential of Mean Force.

Abstract

The relationship between the free energy of activation and the potential of mean force is derived for reaction coordinates that are arbitrary functions of all the coordinates defining a system. The general result is illustrated for rectilinear reaction coordinates, bond distance reaction coordinates, atom transfer reaction coordinates, synchronous double atom transfer reaction coordinates, and energy gap reaction coordinates.

Revised: April 7, 2011 | Published: September 22, 2003

Citation

Schenter G.K., B.C. Garrett, and D.G. Truhlar. 2003. Generalized Transition State Theory in Terms of the Potential of Mean Force. Journal of Chemical Physics 119, no. 12:5828-5833. PNNL-SA-37425. doi:10.1063/1.1597477